2 # CMake project file for cluster analysis from WHAM for single-chain proteins
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_SRC0
43 set(UNRES_CLUSTER_WHAM_PP_SRC
58 #================================================
59 # Set comipiler flags for different sourcefiles
60 #================================================
61 if (Fortran_COMPILER_NAME STREQUAL "ifort")
62 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
63 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
64 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
65 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
67 # Add MPI compiler flags
69 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
72 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
74 set(CPPFLAGS "PROCOR -DSPLITELE -DPROCOR -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
76 if (Fortran_COMPILER_NAME STREQUAL "ifort")
77 # Add ifort preprocessor flags
78 set(CPPFLAGS "${CPPFLAGS} -DPGI")
79 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
80 # Add new gfortran flags
81 set(CPPFLAGS "${CPPFLAGS} -DG77")
82 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
83 # Add old gfortran flags
84 set(CPPFLAGS "${CPPFLAGS} -DG77")
85 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
88 #=========================================
89 # System specific flags
90 #=========================================
91 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
92 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
93 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
95 #=========================================
96 # Add MPI preprocessor flags
97 #=========================================
99 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
100 endif(UNRES_WITH_MPI)
103 #=========================================
104 # Apply preprocesor flags to *.F files
105 #=========================================
106 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
109 #========================================
110 # Setting binary name
111 #========================================
112 set(UNRES_CLUSTER_WHAM_BIN "unres_clustMD.exe")
114 #=========================================
115 # cinfo.f stupid workaround for cmake
117 #=========================================
118 #set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
119 #add_executable(compinfo-wham-m compinfo.c)
120 #set_target_properties(compinfo-wham-m PROPERTIES OUTPUT_NAME compinfo)
122 #set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
123 #add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
124 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
125 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
126 # COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
127 # DEPENDS compinfo-wham-m )
128 #set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
130 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
134 #=========================================
135 # Set full unres CLUSTER sources
136 #=========================================
137 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
141 #=========================================
143 #=========================================
144 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
145 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
147 #=========================================
149 #=========================================
150 # link MPI library (libmpich.a)
152 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPIF_LIBRARIES} )
153 endif(UNRES_WITH_MPI)
155 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
157 #=========================================
159 #=========================================
161 #-- Copy all the data files from the test directory into the source directory
162 #SET(UNRES_TEST_FILES
166 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
167 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
168 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
169 # ADD_CUSTOM_COMMAND (
170 # TARGET ${UNRES_BIN}
172 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
174 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
176 #=========================================
177 # Generate data test files
178 #=========================================
180 #=========================================
182 #FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
186 #-----------------------------------------------------------------------------
187 #UNRES_BIN=./${UNRES_BIN}
188 #-----------------------------------------------------------------------------
189 #DD=${CMAKE_SOURCE_DIR}/PARAM
190 #export BONDPAR=$DD/bond.parm
191 #export THETPAR=$DD/thetaml.5parm
192 #export ROTPAR=$DD/scgauss.parm
193 #export TORPAR=$DD/torsion_631Gdp.parm
194 #export TORDPAR=$DD/torsion_double_631Gdp.parm
195 #export ELEPAR=$DD/electr_631Gdp.parm
196 #export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
197 #export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
198 #export SCPPAR=$DD/scp.parm
199 #export SCCORPAR=$DD/rotcorr_AM1.parm
200 #export PATTERN=$DD/patterns.cart
201 #-----------------------------------------------------------------------------
205 #=========================================
207 #=========================================
209 #file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
211 #SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
212 #nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
213 #reset_moment=1000 reset_vel=1000 MDPDB
214 #WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
215 #WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
216 #WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
217 #WVDWPP=0.11371 WHPB=1.00000 &
218 #CUTOFF=7.00000 WCORR4=0.00000
223 # 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
225 # 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
227 # 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
229 # -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
230 # -120.0000 -120.0000
236 #if(NOT UNRES_WITH_MPI)
238 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
240 #endif(NOT UNRES_WITH_MPI)